2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide

C23H22ClN5O3S — CID 136604924

About 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide (PubChem CID 136604924) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide
• PubChem CID: 136604924
• Molecular Formula: C23H22ClN5O3S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.11
• IUPAC Name: 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C23H22ClN5O3S/c1-4-15-12-20(30)27-22(25-15)29-19(13-17(28-29)18-6-5-11-33-18)26-21(31)23(2,3)32-16-9-7-14(24)8-10-16/h5-13H,4H2,1-3H3,(H,26,31)(H,25,27,30)
• InChIKey: IEHYTHRRBHHWRZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide (CID 136604924) is 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide is CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide?

The InChIKey is IEHYTHRRBHHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-4-15-12-20(30)27-22(25-15)29-19(13-17(28-29)18-6-5-11-33-18)26-21(31)23(2,3)32-16-9-7-14(24)8-10-16/h5-13H,4H2,1-3H3,(H,26,31)(H,25,27,30).

What are the key properties of 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide?

2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide has a molecular weight of 483.98 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 136604924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).